Binding information for 3cda_ligand_2_9.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_2_9.mol2 | 3cda | 0.898551 | -7.12 | c1(ccccc1)NC(=O)[C@H]1[N@@H+](CCC1)C(C)C | 17 |
Structure and binding mode of 3cda_ligand_2_9.mol2(FDBF04391)
Important binding residues for 3cda_ligand_2_9.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | CYS561 | -1.28 | 0.99 | -0.29 | -0.07 | -0.35 |
| 3cda | LEU562 | -1.05 | 0.35 | -0.7 | -0.44 | -1.13 |
| 3cda | ALA564 | -0.45 | -0.10 | -0.55 | -0.01 | -0.56 |
| 3cda | SER565 | -1.27 | -5.77 | -7.04 | 5.90 | -1.15 |
| 3cda | ARG568 | -1.03 | -2.10 | -3.13 | 2.41 | -0.72 |
| 3cda | SER852 | -0.66 | -1.12 | -1.78 | 0.92 | -0.86 |
| 3cda | LEU853 | -2.10 | -0.03 | -2.13 | -0.07 | -2.20 |
| 3cda | ALA856 | -0.65 | -0.45 | -1.1 | 0.34 | -0.76 |
